ChemSpider 2D Image | (4-Chlorobutoxy)benzene | C10H13ClO


  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID68365

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-Chlorbutoxy)benzol [German] [ACD/IUPAC Name]
(4-Chlorobutoxy)benzene [ACD/IUPAC Name]
(4-Chlorobutoxy)benzène [French] [ACD/IUPAC Name]
220-174-3 [EINECS]
4-Chlorobutyl Phenyl Ether
Benzene, (4-chlorobutoxy)- [ACD/Index Name]
2651-46-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17426 [DBID]
MFCD00001012 [DBID]
NSC78903 [DBID]
ZINC01719108 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 285.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 121.3±16.7 °C
Index of Refraction: 1.505
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.22
ACD/KOC (pH 5.5): 1707.75
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.22
ACD/KOC (pH 7.4): 1707.75
Polar Surface Area: 9 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 174.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.63
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.456 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-004  atm-m3/mole
   Group Method:   2.50E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -1.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5978
   Biowin6 (MITI Non-Linear Model):   0.5490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8444
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.11 Pa (0.0158 mm Hg)
  Log Koa (Koawin est  ): 5.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-005 
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3828 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1363
      Log Koc:  3.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.227 (BCF = 168.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.569  hours
    Half-Life from Model Lake :      163.8  hours   (6.825 days)

 Removal In Wastewater Treatment:
    Total removal:              29.20  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.64  percent
    Total to Air:                8.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.509           7.69         1000       
   Water     11.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 953 hr


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